Structure Database (LMSD)

Systematic Name
5-Androstene-3β,16β,17α-triol
Synonyms
LM ID
LMST02020098
Formula
C19H30O3
Exact Mass
Calculate m/z
306.219496
Sum Composition
ST 19:1;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
The identification of epimeric 5-androstene-3, 16, 17-triols in plasma from the umbilical cord and in meconium, faeces and urine from infants.,
Steroids, 1970
Pubmed ID: 5413720

String Representations

InChiKey (Click to copy)
GUGSXATYPSGVAY-CUZKMJQKSA-N
InChi (Click to copy)
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](O)[C@@H](O)C[C@@]21[H]

Other Databases

HMDB ID
HMDB0000523
CHEBI ID
166769
PubChem CID
21252251

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 311.55
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 86.64

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Created at
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Updated at
20th Feb 2025